#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212390.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2212390_Fobs loop_ _publ_author_name 'Du, Kang-Kai' 'Liu, Shi-Xiong' _publ_section_title ; (3,5-Dimethyl-1H-pyrazole-\kN^2^)(4-oxidopent-3-en-2-one 2-hydroxybenzoylhydrazonato-\k^2^N,O)copper(II) ; _journal_coeditor_code WK2036 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m443 _journal_page_last m444 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.393 _cell_angle_beta 96.174 _cell_angle_gamma 96.299 _cell_length_a 8.0713 _cell_length_b 10.6660 _cell_length_c 10.9429 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file wk2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 1864.70 1645.17 148.67 o 2 0 0 1843.15 1889.48 6.60 o 3 0 0 8.60 6.80 0.40 o 4 0 0 22.79 23.41 0.60 o 5 0 0 51.30 49.82 0.80 o 6 0 0 374.51 364.57 6.80 o 7 0 0 21.46 22.01 1.60 o 8 0 0 177.90 183.69 1.80 o 9 0 0 196.54 199.29 2.40 o 10 0 0 13.65 10.20 2.40 o -10 1 0 19.82 20.01 1.60 o -9 1 0 90.29 85.64 2.00 o -8 1 0 208.48 212.70 5.60 o -7 1 0 29.87 33.02 1.00 o -6 1 0 306.85 307.54 6.20 o -5 1 0 353.39 327.95 5.60 o -4 1 0 2.89 2.60 0.60 o -3 1 0 28.12 24.81 0.60 o -2 1 0 684.73 740.35 2.60 o -1 1 0 241.56 276.13 2.40 o 1 1 0 3.55 4.20 0.20 o 2 1 0 27.54 28.01 0.60 o 3 1 0 1174.07 1131.73 2.00 o 4 1 0 238.45 240.71 1.80 o 5 1 0 136.67 127.06 1.20 o 6 1 0 718.88 745.75 2.60 o 7 1 0 115.93 109.25 3.60 o 8 1 0 153.26 161.48 3.80 o 9 1 0 174.87 173.08 3.00 o 10 1 0 22.81 20.01 1.60 o -10 2 0 21.41 19.61 1.80 o -9 2 0 0.31 1.60 1.40 o -8 2 0 153.62 157.27 1.60 o -7 2 0 13.15 16.21 1.20 o -6 2 0 25.80 24.21 1.00 o -5 2 0 98.29 109.85 1.00 o -4 2 0 174.62 147.87 0.80 o -3 2 0 2098.24 2263.66 16.21 o -2 2 0 65254.84 49437.06 318.15 o -1 2 0 425.00 453.41 6.20 o 0 2 0 3271.70 3554.86 4.40 o 1 2 0 37.59 52.22 2.80 o 2 2 0 230.15 222.90 1.60 o 3 2 0 103.78 62.83 1.00 o 4 2 0 361.65 343.96 2.40 o 5 2 0 317.66 309.34 1.40 o 6 2 0 747.98 740.95 2.40 o 7 2 0 376.29 375.98 11.61 o 8 2 0 10.47 11.21 1.40 o 9 2 0 13.53 14.61 1.20 o -10 3 0 30.57 28.61 2.40 o -9 3 0 3.63 1.40 1.40 o -8 3 0 139.31 145.27 7.00 o -7 3 0 83.94 82.84 1.40 o -6 3 0 13.95 12.61 0.60 o -5 3 0 80.14 75.64 1.80 o -4 3 0 1.34 2.60 1.00 o -3 3 0 907.17 923.43 11.61 o -2 3 0 4512.81 4532.91 33.02 o -1 3 0 21.73 17.81 0.60 o 0 3 0 77.70 64.43 0.60 o 1 3 0 2204.44 2285.87 16.81 o 2 3 0 10.65 7.80 0.40 o 3 3 0 238.35 203.29 1.00 o 4 3 0 1233.72 1209.56 14.81 o 5 3 0 20.03 25.41 1.20 o 6 3 0 723.48 745.15 16.21 o 7 3 0 502.18 516.24 13.01 o 8 3 0 42.91 40.82 2.00 o 9 3 0 76.03 69.63 6.40 o -10 4 0 30.47 27.81 3.00 o -9 4 0 1.64 0.60 1.40 o -8 4 0 44.73 45.02 2.40 o -7 4 0 56.82 59.03 2.60 o -6 4 0 0.05 2.60 2.40 o -5 4 0 939.60 942.44 36.42 o -4 4 0 9379.65 9082.24 86.44 o -3 4 0 12.25 8.80 0.60 o -2 4 0 1699.26 1770.23 43.22 o -1 4 0 2.54 5.60 0.80 o 0 4 0 377.22 347.76 0.80 o 1 4 0 235.48 184.49 4.80 o 2 4 0 109.31 103.25 3.20 o 4 4 0 1517.49 1531.91 37.22 o 5 4 0 248.68 250.32 5.20 o 6 4 0 2.94 6.00 1.60 o 7 4 0 50.07 52.82 2.00 o 8 4 0 4.23 4.60 1.20 o 9 4 0 131.84 129.46 6.40 o -10 5 0 34.13 31.81 1.80 o -9 5 0 11.35 12.41 1.40 o -8 5 0 9.45 11.21 1.40 o -7 5 0 23.91 26.21 1.60 o -6 5 0 51.14 45.02 1.60 o -5 5 0 609.78 610.89 28.21 o -4 5 0 1453.74 1501.70 13.41 o -3 5 0 1.53 2.40 0.80 o -2 5 0 134.71 137.06 1.00 o -1 5 0 919.76 884.01 18.41 o 0 5 0 8.85 9.80 0.60 o 1 5 0 206.90 164.68 0.80 o 2 5 0 931.17 916.03 10.40 o 3 5 0 68.58 69.03 1.60 o 4 5 0 1771.19 1781.63 47.62 o 5 5 0 712.94 741.35 13.21 o 6 5 0 36.41 39.62 1.80 o 7 5 0 142.87 144.67 1.80 o 8 5 0 0.17 -1.60 1.60 o -9 6 0 13.68 12.61 1.20 o -8 6 0 7.91 7.40 1.40 o -7 6 0 225.29 217.70 12.41 o -6 6 0 1051.46 1070.70 48.62 o -5 6 0 74.55 83.44 6.00 o -4 6 0 476.13 451.61 10.00 o -3 6 0 1.81 2.00 0.60 o -2 6 0 246.47 270.33 4.60 o -1 6 0 242.87 215.70 3.00 o 0 6 0 17.24 17.01 0.60 o 1 6 0 1183.18 1178.35 9.40 o 2 6 0 1368.20 1379.64 26.81 o 3 6 0 1.21 2.80 1.00 o 4 6 0 84.81 90.84 2.60 o 5 6 0 63.62 63.83 2.40 o 6 6 0 20.14 22.01 2.60 o 7 6 0 224.94 227.51 8.40 o 8 6 0 37.34 35.82 1.80 o -9 7 0 3.01 3.40 1.20 o -8 7 0 43.31 36.02 2.20 o -7 7 0 205.86 210.90 15.21 o -6 7 0 263.89 268.53 16.01 o -5 7 0 18.58 16.81 0.80 o -4 7 0 113.86 109.65 3.40 o -3 7 0 163.20 160.67 2.40 o -2 7 0 31.14 36.02 1.80 o -1 7 0 124.31 119.66 2.60 o 0 7 0 329.46 351.76 7.00 o 1 7 0 329.87 335.36 4.20 o 2 7 0 1955.80 1935.30 22.21 o 3 7 0 432.66 452.81 16.01 o 4 7 0 7.78 10.20 2.00 o 5 7 0 132.15 127.46 2.20 o 6 7 0 19.17 19.61 1.40 o 7 7 0 94.67 96.44 2.80 o -9 8 0 37.30 32.01 3.40 o -8 8 0 80.97 68.23 5.20 o -7 8 0 32.67 33.02 3.00 o -6 8 0 71.91 68.43 2.20 o -5 8 0 9.20 6.80 1.00 o -4 8 0 101.67 102.25 2.40 o -3 8 0 72.53 72.03 1.40 o -2 8 0 0.02 1.80 1.20 o -1 8 0 531.49 530.85 9.60 o 0 8 0 547.94 562.86 8.00 o 1 8 0 146.07 145.67 2.40 o 2 8 0 225.83 243.31 2.00 o 3 8 0 21.44 24.41 2.00 o 4 8 0 44.41 43.42 1.40 o 5 8 0 214.46 228.31 7.60 o 6 8 0 27.41 33.02 2.80 o 7 8 0 37.43 34.82 2.80 o -8 9 0 31.72 25.21 2.60 o -7 9 0 10.54 11.01 1.40 o -6 9 0 33.31 29.01 1.40 o -5 9 0 11.38 12.41 1.20 o -4 9 0 31.01 31.01 1.60 o -3 9 0 32.40 36.42 1.20 o -2 9 0 59.93 64.83 3.80 o -1 9 0 240.30 234.71 5.60 o 0 9 0 1066.39 1081.50 17.01 o 1 9 0 90.23 90.64 3.60 o 2 9 0 3.39 6.20 1.60 o 3 9 0 54.23 51.42 3.00 o 4 9 0 71.73 70.03 1.60 o 5 9 0 81.48 83.24 1.80 o 6 9 0 6.07 7.00 2.80 o -7 10 0 6.22 2.80 1.80 o -6 10 0 29.43 26.01 1.40 o -5 10 0 5.22 5.00 1.40 o -4 10 0 2.90 1.80 1.00 o -3 10 0 128.83 134.86 3.60 o -2 10 0 107.97 112.65 4.40 o -1 10 0 201.21 197.09 4.60 o 0 10 0 216.62 220.70 3.20 o 1 10 0 0.13 -1.80 1.80 o 2 10 0 55.50 56.43 1.20 o 3 10 0 113.67 114.45 4.20 o 4 10 0 6.93 13.41 1.80 o 5 10 0 43.56 48.02 2.80 o -6 11 0 12.16 9.00 1.40 o -5 11 0 2.98 4.80 1.00 o -4 11 0 5.58 5.00 2.00 o -3 11 0 69.04 69.03 3.00 o -2 11 0 323.65 332.96 13.61 o -1 11 0 2.70 2.00 2.00 o 0 11 0 7.54 9.60 1.60 o 1 11 0 6.23 5.40 1.20 o 2 11 0 89.51 94.44 1.60 o 3 11 0 40.27 39.22 1.40 o 4 11 0 0.15 -2.80 2.80 o -5 12 0 17.99 18.81 1.60 o -4 12 0 8.94 7.40 1.20 o -3 12 0 91.74 89.44 2.20 o -2 12 0 95.12 100.45 5.40 o -1 12 0 5.08 2.80 1.40 o 0 12 0 33.11 29.41 1.40 o 1 12 0 35.10 36.02 1.40 o 2 12 0 0.07 3.00 2.80 o 0 -13 1 14.43 13.41 2.60 o 1 -13 1 14.96 21.01 4.80 o 2 -13 1 2.42 4.00 2.80 o 3 -13 1 22.18 21.21 1.80 o -3 -12 1 18.48 19.81 2.80 o -2 -12 1 1.39 -2.40 3.00 o -1 -12 1 88.29 93.64 5.60 o 0 -12 1 8.05 8.20 3.00 o 1 -12 1 1.02 1.20 1.80 o 2 -12 1 48.76 52.42 2.00 o 3 -12 1 18.88 19.61 1.20 o 4 -12 1 33.30 28.61 3.20 o 5 -12 1 24.02 20.81 2.00 o -4 -11 1 40.62 41.22 2.80 o -3 -11 1 284.18 298.14 10.81 o -2 -11 1 4.71 5.20 2.00 o -1 -11 1 105.31 109.25 4.60 o 0 -11 1 6.64 7.20 1.80 o 1 -11 1 33.44 32.62 2.20 o 2 -11 1 85.91 87.44 3.20 o 3 -11 1 50.66 50.02 1.80 o 4 -11 1 29.94 22.21 2.60 o 5 -11 1 9.26 10.00 1.60 o 6 -11 1 10.32 6.20 1.60 o 7 -11 1 0.75 2.40 2.00 o -5 -10 1 18.47 15.21 3.20 o -4 -10 1 26.44 26.61 2.20 o -3 -10 1 206.03 203.09 8.20 o -2 -10 1 1.08 1.40 1.80 o -1 -10 1 50.51 43.42 1.40 o 0 -10 1 120.56 125.66 2.20 o 1 -10 1 14.06 13.61 1.40 o 2 -10 1 142.60 149.87 2.80 o 3 -10 1 97.15 99.65 2.20 o 4 -10 1 2.21 2.20 1.80 o 5 -10 1 55.63 51.62 2.40 o 6 -10 1 69.56 69.63 1.80 o 7 -10 1 1.42 3.40 0.80 o -6 -9 1 69.92 69.63 2.00 o -5 -9 1 364.53 373.17 3.40 o -4 -9 1 2.36 5.60 1.40 o -3 -9 1 271.19 268.13 10.60 o -2 -9 1 6.15 6.80 1.20 o -1 -9 1 4.09 5.20 1.60 o 0 -9 1 313.97 314.95 7.20 o 1 -9 1 101.84 104.85 2.40 o 2 -9 1 197.88 202.69 3.60 o 3 -9 1 31.11 35.22 1.80 o 4 -9 1 11.05 10.40 1.00 o 5 -9 1 36.11 28.81 1.00 o 6 -9 1 45.80 44.02 1.40 o 7 -9 1 0.08 2.20 1.40 o 8 -9 1 115.98 91.04 9.00 o -7 -8 1 5.21 4.00 5.00 o -6 -8 1 68.59 71.43 2.20 o -5 -8 1 257.16 263.92 4.40 o -4 -8 1 8.03 6.40 1.40 o -3 -8 1 224.27 214.90 6.40 o -2 -8 1 186.24 192.09 8.00 o -1 -8 1 12.93 13.41 1.20 o 0 -8 1 374.10 366.17 10.60 o 1 -8 1 230.21 234.51 2.00 o 2 -8 1 3.50 3.80 0.60 o 3 -8 1 284.92 284.13 6.80 o 4 -8 1 267.41 267.52 2.40 o 5 -8 1 6.37 5.40 1.20 o 6 -8 1 64.24 66.83 0.80 o 7 -8 1 6.00 8.60 2.20 o 8 -8 1 90.13 76.64 8.60 o 9 -8 1 0.22 2.00 1.20 o -8 -7 1 69.61 69.43 2.60 o -7 -7 1 244.78 268.93 6.00 o -6 -7 1 25.74 34.42 2.00 o -5 -7 1 289.50 306.94 13.01 o -4 -7 1 0.52 -0.20 1.60 o -3 -7 1 47.66 48.82 1.60 o -2 -7 1 683.14 709.53 17.81 o -1 -7 1 41.33 41.62 1.00 o 0 -7 1 815.49 828.99 14.61 o 1 -7 1 23.39 20.61 1.00 o 2 -7 1 2.11 5.60 0.60 o 3 -7 1 304.89 276.53 4.00 o 4 -7 1 154.47 152.67 2.40 o 5 -7 1 2.08 1.60 0.60 o 6 -7 1 670.47 741.55 60.03 o 7 -7 1 16.18 15.21 1.80 o 8 -7 1 6.53 7.00 1.40 o 9 -7 1 12.81 10.40 2.00 o -8 -6 1 78.89 80.24 2.40 o -7 -6 1 174.65 183.69 4.40 o -6 -6 1 33.13 33.82 1.00 o -5 -6 1 287.42 280.93 7.60 o -4 -6 1 150.65 164.48 7.60 o -3 -6 1 247.59 238.71 9.40 o -2 -6 1 509.49 474.02 2.80 o -1 -6 1 390.50 425.80 9.60 o 0 -6 1 8.44 15.21 0.80 o 1 -6 1 689.25 693.12 5.40 o 2 -6 1 720.91 772.96 21.01 o 3 -6 1 217.14 177.08 4.60 o 4 -6 1 188.76 178.68 2.60 o 5 -6 1 128.09 129.46 2.00 o 6 -6 1 693.87 704.13 40.82 o 7 -6 1 4.19 4.00 1.20 o 8 -6 1 0.61 2.00 1.00 o 9 -6 1 7.65 7.80 2.00 o -9 -5 1 77.27 76.04 1.80 o -8 -5 1 40.58 40.42 1.20 o -7 -5 1 135.29 142.87 1.60 o -6 -5 1 15.88 17.61 1.20 o -5 -5 1 169.00 175.88 2.20 o -4 -5 1 697.80 748.95 2.80 o -3 -5 1 14.59 22.81 1.60 o -2 -5 1 1936.64 1921.30 13.21 o -1 -5 1 2.75 3.00 0.60 o 0 -5 1 190.69 218.50 0.80 o 1 -5 1 849.33 773.96 3.20 o 2 -5 1 210.70 216.50 4.60 o 3 -5 1 44.91 30.81 0.80 o 4 -5 1 2816.87 2797.10 6.40 o 5 -5 1 18.32 21.01 2.00 o 6 -5 1 138.29 136.86 5.60 o 7 -5 1 62.48 64.83 2.60 o 8 -5 1 2.14 2.00 2.20 o 9 -5 1 15.67 16.01 2.80 o 10 -5 1 31.99 29.01 2.20 o -9 -4 1 67.05 62.63 2.80 o -8 -4 1 34.02 31.41 4.00 o -7 -4 1 131.49 130.86 3.40 o -6 -4 1 54.77 62.23 2.60 o -5 -4 1 527.95 575.87 3.80 o -4 -4 1 415.67 406.59 2.60 o -3 -4 1 392.16 440.21 7.00 o -2 -4 1 5.85 3.20 0.40 o -1 -4 1 826.53 766.76 16.61 o 0 -4 1 940.01 998.67 15.61 o 1 -4 1 1117.34 1089.71 14.81 o 2 -4 1 59.69 45.62 1.20 o 3 -4 1 1396.15 1380.84 3.40 o 4 -4 1 3673.38 3880.41 105.25 o 5 -4 1 125.85 150.07 21.41 o 6 -4 1 21.58 25.21 1.20 o 7 -4 1 35.45 36.82 0.60 o 8 -4 1 8.30 10.60 0.80 o 9 -4 1 5.54 5.80 1.20 o -9 -3 1 26.65 26.41 1.40 o -8 -3 1 31.34 32.42 1.80 o -7 -3 1 139.73 138.46 2.20 o -6 -3 1 289.57 292.74 6.40 o -5 -3 1 191.03 184.49 6.00 o -4 -3 1 1807.36 1849.26 19.21 o -3 -3 1 6.26 2.80 0.80 o -2 -3 1 878.12 868.61 11.01 o -1 -3 1 626.96 598.48 7.00 o 0 -3 1 160.67 182.49 0.80 o 1 -3 1 88.13 80.44 2.00 o 2 -3 1 7328.81 7140.33 124.86 o 3 -3 1 0.01 0.20 0.40 o 4 -3 1 1048.06 1049.09 9.00 o 5 -3 1 185.43 200.69 1.20 o 6 -3 1 2.77 2.40 2.00 o 7 -3 1 130.86 133.06 1.60 o 8 -3 1 86.83 94.24 1.80 o 9 -3 1 2.30 2.80 1.40 o 10 -3 1 35.43 39.82 2.00 o -10 -2 1 15.95 17.21 1.00 o -9 -2 1 19.50 20.01 1.00 o -8 -2 1 8.14 10.40 1.20 o -7 -2 1 400.23 401.99 8.20 o -6 -2 1 193.33 195.89 3.00 o -5 -2 1 120.50 141.27 2.60 o -4 -2 1 127.79 108.45 2.60 o -3 -2 1 801.36 776.76 9.80 o -2 -2 1 209.27 216.30 8.00 o -1 -2 1 2057.70 2090.18 53.83 o 0 -2 1 1104.61 1148.54 1.00 o 1 -2 1 6191.30 5914.76 42.62 o 2 -2 1 12219.22 12012.60 13.21 o 3 -2 1 1208.44 1308.61 2.40 o 4 -2 1 114.86 102.25 0.80 o 5 -2 1 74.54 64.83 1.00 o 6 -2 1 13.86 10.20 1.20 o 7 -2 1 81.45 86.64 1.40 o 9 -2 1 9.93 4.80 1.60 o 10 -2 1 104.02 110.65 2.20 o -10 -1 1 23.07 21.81 2.20 o -9 -1 1 44.35 44.02 1.00 o -8 -1 1 51.70 50.22 0.80 o -7 -1 1 243.21 218.10 8.00 o -6 -1 1 746.14 739.54 22.01 o -5 -1 1 17.11 18.81 0.60 o -4 -1 1 1305.76 1475.89 2.40 o -3 -1 1 527.63 486.23 3.80 o -2 -1 1 14.67 14.81 1.00 o -1 -1 1 143.80 153.47 3.80 o 1 -1 1 119.54 116.05 0.40 o 2 -1 1 3502.84 3525.64 22.41 o 3 -1 1 598.88 581.07 9.80 o 4 -1 1 43.12 41.22 0.60 o 5 -1 1 525.97 465.42 16.41 o 6 -1 1 92.05 88.24 0.80 o 7 -1 1 49.05 43.22 1.00 o 8 -1 1 197.29 201.49 5.00 o 9 -1 1 0.79 -0.60 2.40 o 10 -1 1 134.71 125.46 2.40 o -10 0 1 0.08 -1.00 2.00 o -9 0 1 141.37 136.66 2.60 o -8 0 1 31.25 32.62 1.00 o -7 0 1 6.71 7.80 0.60 o -6 0 1 222.10 209.90 3.80 o -5 0 1 413.73 470.02 1.40 o -4 0 1 40.16 32.62 1.60 o -3 0 1 1339.67 1404.66 34.62 o -2 0 1 4103.47 4378.64 38.22 o 1 0 1 2484.60 2448.34 15.01 o 2 0 1 183.28 161.48 6.20 o 3 0 1 59.12 40.62 0.60 o 4 0 1 438.27 401.59 9.20 o 5 0 1 384.32 381.38 5.00 o 6 0 1 352.88 364.57 6.40 o 7 0 1 113.78 117.65 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1.80 o -1 -5 14 55.70 49.02 2.60 o 0 -5 14 22.23 22.21 0.80 o -2 -4 14 13.48 10.20 1.20 o -1 -4 14 55.55 46.82 2.00 o 0 -4 14 24.44 20.61 1.80 o -1 -3 14 53.44 42.22 1.40 o